data_bmse000244 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000244 _Entry.Title thymidine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000244 _Entry.BMRB_internal_directory_name thymidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000244 2 Ian Lewis ? bmse000244 3 Francisca Jofre ? bmse000244 4 Mark Anderson E. bmse000244 5 John Markley L. bmse000244 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000244 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000244 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000244 '1H chemical shifts' 11 bmse000244 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000244 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000244 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000244 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000244 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000244 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000244 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000244 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000244 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000244 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000244 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000244 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000244 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000244 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000244 15 . . 2011-05-25 2006-02-23 update BMRB 'Set the ambiguities for carbonyl carbons to 4 - need HMBC' bmse000244 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000244 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000244 18 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from thymidine for database consistency' bmse000244 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000244 20 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165052 to database loop' bmse000244 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000244 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000244 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000244 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000244 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000244 1 2 T. Barrett T. ? bmse000244 1 3 D. Benson D. A. bmse000244 1 4 S. Bryant S. H. bmse000244 1 5 K. Canese K. ? bmse000244 1 6 V. Chetvenin V. ? bmse000244 1 7 D. Church D. M. bmse000244 1 8 M. DiCuccio M. ? bmse000244 1 9 R. Edgar R. ? bmse000244 1 10 S. Federhen S. ? bmse000244 1 11 L. Geer L. Y. bmse000244 1 12 W. Helmberg W. ? bmse000244 1 13 Y. Kapustin Y. ? bmse000244 1 14 D. Kenton D. L. bmse000244 1 15 O. Khovayko O. ? bmse000244 1 16 D. Lipman D. J. bmse000244 1 17 T. Madden T. L. bmse000244 1 18 D. Maglott D. R. bmse000244 1 19 J. Ostell J. ? bmse000244 1 20 K. Pruitt K. D. bmse000244 1 21 G. Schuler G. D. bmse000244 1 22 L. Schriml L. M. bmse000244 1 23 E. Sequeira E. ? bmse000244 1 24 S. Sherry S. T. bmse000244 1 25 K. Sirotkin K. ? bmse000244 1 26 A. Souvorov A. ? bmse000244 1 27 G. Starchenko G. ? bmse000244 1 28 T. Suzek T. O. bmse000244 1 29 R. Tatusov R. ? bmse000244 1 30 T. Tatusova T. A. bmse000244 1 31 L. Bagner L. ? bmse000244 1 32 E. Yaschenko E. ? bmse000244 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000244 _Assembly.ID 1 _Assembly.Name Thymidine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 thymidine 1 $thymidine yes native no no bmse000244 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thymidine _Entity.Sf_category entity _Entity.Sf_framecode thymidine _Entity.Entry_ID bmse000244 _Entity.ID 1 _Entity.Name thymidine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000244 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000244 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $thymidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000244 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000244 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $thymidine 'chemical synthesis' bmse000244 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000244 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Thymidine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N2 O5' _Chem_comp.Formula_weight 242.2285600000 _Chem_comp.Formula_mono_iso_wt_nat 242.09027157 _Chem_comp.Formula_mono_iso_wt_13C 252.123819948 _Chem_comp.Formula_mono_iso_wt_15N 244.084341357 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1178897347 _Chem_comp.Image_file_name bmse000244.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000244.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Thymidin synonym bmse000244 1 Thymine-2-desoxyriboside synonym bmse000244 1 THYMIDINE synonym bmse000244 1 Thymine-2-deoxyriboside synonym bmse000244 1 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione synonym bmse000244 1 Thyminedeoxyriboside synonym bmse000244 1 5-Methyldeoxyurindine synonym bmse000244 1 DThyd synonym bmse000244 1 "Uridine, 2'-deoxy-5-methyl-" synonym bmse000244 1 Deoxythymidine synonym bmse000244 1 2'-Deoxythymidine synonym bmse000244 1 dT synonym bmse000244 1 5-Methyl-2'-deoxyuridine synonym bmse000244 1 Thymidine synonym bmse000244 1 'beta-D-Ribofuranoside, thymine-1 2-deoxy-' synonym bmse000244 1 5-Methyldeoxyuridine synonym bmse000244 1 '2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-' synonym bmse000244 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 ; INCHI na na bmse000244 1 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHI ALATIS 3.003 bmse000244 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC bmse000244 1 1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone IUPAC_TRADITIONAL bmse000244 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC_CAS bmse000244 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC_OPENEYE bmse000244 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC_SYSTEMATIC bmse000244 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O bmse000244 1 canonical CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O bmse000244 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 5.4641 2.3725 1 bmse000244 1 C3 C 4.5981 0.8725 2 bmse000244 1 C2 C 2.9230 -1.2153 3 bmse000244 1 C4 C 4.8198 -2.9754 4 bmse000244 1 C5 C 4.5981 1.8725 5 bmse000244 1 C9 C 3.7321 2.3725 6 bmse000244 1 C10 C 2.8660 0.8725 7 bmse000244 1 C6 C 3.2321 -2.1664 8 bmse000244 1 C8 C 3.7321 -0.6275 9 bmse000244 1 C7 C 4.2321 -2.1664 10 bmse000244 1 N11 N 2.8660 1.8725 11 bmse000244 1 N12 N 3.7321 0.3725 12 bmse000244 1 O13 O 5.8144 -2.8709 13 bmse000244 1 O14 O 2.6443 -2.9754 14 bmse000244 1 O15 O 3.7321 3.3725 15 bmse000244 1 O16 O 2.0000 0.3725 16 bmse000244 1 O17 O 4.5411 -1.2153 17 bmse000244 1 H19 H 5.7741 1.8355 18 bmse000244 1 H20 H 6.0010 2.6825 19 bmse000244 1 H18 H 5.1541 2.9094 20 bmse000244 1 H23 H 5.1350 0.5625 21 bmse000244 1 H21 H 2.6130 -0.6784 22 bmse000244 1 H22 H 2.3566 -1.4675 23 bmse000244 1 H24 H 4.2626 -3.2472 24 bmse000244 1 H25 H 4.9907 -3.5714 25 bmse000244 1 H26 H 3.5135 -2.7188 26 bmse000244 1 H28 H 4.2845 -0.3461 27 bmse000244 1 H27 H 4.8444 -2.0694 28 bmse000244 1 H29 H 2.3291 2.1825 29 bmse000244 1 H30 H 6.1788 -3.3725 30 bmse000244 1 H31 H 2.0277 -2.9106 31 bmse000244 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000244 1 C3 C2 BMRB bmse000244 1 C2 C3 BMRB bmse000244 1 C4 C4 BMRB bmse000244 1 C5 C5 BMRB bmse000244 1 C9 C6 BMRB bmse000244 1 C10 C7 BMRB bmse000244 1 C6 C8 BMRB bmse000244 1 C8 C9 BMRB bmse000244 1 C7 C10 BMRB bmse000244 1 N11 N11 BMRB bmse000244 1 N12 N12 BMRB bmse000244 1 O13 O13 BMRB bmse000244 1 O14 O14 BMRB bmse000244 1 O15 O15 BMRB bmse000244 1 O16 O16 BMRB bmse000244 1 O17 O17 BMRB bmse000244 1 H19 H18 BMRB bmse000244 1 H20 H19 BMRB bmse000244 1 H18 H20 BMRB bmse000244 1 H23 H21 BMRB bmse000244 1 H21 H22 BMRB bmse000244 1 H22 H23 BMRB bmse000244 1 H24 H24 BMRB bmse000244 1 H25 H25 BMRB bmse000244 1 H26 H26 BMRB bmse000244 1 H28 H27 BMRB bmse000244 1 H27 H28 BMRB bmse000244 1 H29 H29 BMRB bmse000244 1 H30 H30 BMRB bmse000244 1 H31 H31 BMRB bmse000244 1 C1 C1 ALATIS bmse000244 1 C3 C3 ALATIS bmse000244 1 C2 C2 ALATIS bmse000244 1 C4 C4 ALATIS bmse000244 1 C5 C5 ALATIS bmse000244 1 C9 C9 ALATIS bmse000244 1 C10 C10 ALATIS bmse000244 1 C6 C6 ALATIS bmse000244 1 C8 C8 ALATIS bmse000244 1 C7 C7 ALATIS bmse000244 1 N11 N11 ALATIS bmse000244 1 N12 N12 ALATIS bmse000244 1 O13 O13 ALATIS bmse000244 1 O14 O14 ALATIS bmse000244 1 O15 O15 ALATIS bmse000244 1 O16 O16 ALATIS bmse000244 1 O17 O17 ALATIS bmse000244 1 H19 H19 ALATIS bmse000244 1 H20 H20 ALATIS bmse000244 1 H18 H18 ALATIS bmse000244 1 H23 H23 ALATIS bmse000244 1 H21 H21 ALATIS bmse000244 1 H22 H22 ALATIS bmse000244 1 H24 H24 ALATIS bmse000244 1 H25 H25 ALATIS bmse000244 1 H26 H26 ALATIS bmse000244 1 H28 H28 ALATIS bmse000244 1 H27 H27 ALATIS bmse000244 1 H29 H29 ALATIS bmse000244 1 H30 H30 ALATIS bmse000244 1 H31 H31 ALATIS bmse000244 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C5 bmse000244 1 2 covalent SING C1 H19 bmse000244 1 3 covalent SING C1 H20 bmse000244 1 4 covalent SING C1 H18 bmse000244 1 5 covalent DOUB C3 C5 bmse000244 1 6 covalent SING C3 N12 bmse000244 1 7 covalent SING C3 H23 bmse000244 1 8 covalent SING C2 C6 bmse000244 1 9 covalent SING C2 C8 bmse000244 1 10 covalent SING C2 H21 bmse000244 1 11 covalent SING C2 H22 bmse000244 1 12 covalent SING C7 C4 bmse000244 1 13 covalent SING C4 O13 bmse000244 1 14 covalent SING C4 H24 bmse000244 1 15 covalent SING C4 H25 bmse000244 1 16 covalent SING C5 C9 bmse000244 1 17 covalent SING C9 N11 bmse000244 1 18 covalent DOUB C9 O15 bmse000244 1 19 covalent SING C10 N11 bmse000244 1 20 covalent SING C10 N12 bmse000244 1 21 covalent DOUB C10 O16 bmse000244 1 22 covalent SING C6 C7 bmse000244 1 23 covalent SING C6 O14 bmse000244 1 24 covalent SING C6 H26 bmse000244 1 25 covalent SING C8 N12 bmse000244 1 26 covalent SING C8 O17 bmse000244 1 27 covalent SING C8 H28 bmse000244 1 28 covalent SING C7 O17 bmse000244 1 29 covalent SING C7 H27 bmse000244 1 30 covalent SING N11 H29 bmse000244 1 31 covalent SING O13 H30 bmse000244 1 32 covalent SING O14 H31 bmse000244 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165052 sid Thymidine 'matching entry' bmse000244 1 no PubChem 148579 sid Thymidine 'matching entry' bmse000244 1 no PubChem 5789 cid Thymidine 'matching entry' bmse000244 1 no PubChem 3514 sid Thymidine 'matching entry' bmse000244 1 no KEGG C00214 'compound ID' Thymidine 'matching entry' bmse000244 1 no 'CAS Registry' 35902-13-7 'registry number' Thymidine 'matching entry' bmse000244 1 no 'CAS Registry' 50-89-5 'registry number' Thymidine 'matching entry' bmse000244 1 no CHEBI 17748 ? Thymidine 'matching entry' bmse000244 1 no CCRIS 1283 ? Thymidine 'matching entry' bmse000244 1 no EINECS 200-070-4 ? Thymidine 'matching entry' bmse000244 1 no NSC 21548 ? Thymidine 'matching entry' bmse000244 1 no PDB THM 'Chemical Component' Thymidine 'matching entry' bmse000244 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000244 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000244 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Thymidine 'natural abundance' 1 $thymidine Solute 100 mM 'P-L Biochemicals' thymidine 5012 bmse000244 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000244 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000244 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000244 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000244 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000244 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000244 1 temperature 298 K bmse000244 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000244 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000244 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000244 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000244 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000244 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000244 2 Processing bmse000244 2 'Data analysis' bmse000244 2 'Peak picking' bmse000244 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000244 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000244 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000244 3 'Peak picking' bmse000244 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000244 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000244 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000244 4 'Peak picking' bmse000244 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000244 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000244 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000244 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000244 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000244 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000244 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000244 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000244 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000244 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000244 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000244 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000244 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000244 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000244 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000244 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000244 1 3 '1D 13C' 1 $sample_1 bmse000244 1 4 '1D DEPT90' 1 $sample_1 bmse000244 1 5 '1D DEPT135' 1 $sample_1 bmse000244 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000244 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000244 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 14.262 1 C1 bmse000244 1 2 1 1 1 C3 C 13 140.211 1 C2 bmse000244 1 3 1 1 1 C2 C 13 41.196 1 C3 bmse000244 1 4 1 1 1 C4 C 13 63.865 1 C4 bmse000244 1 5 1 1 1 C5 C 13 114.156 1 C5 bmse000244 1 6 1 1 1 C9 C 13 169.258 4 C6 bmse000244 1 7 1 1 1 C10 C 13 154.435 4 C7 bmse000244 1 8 1 1 1 C6 C 13 73.128 1 C8 bmse000244 1 9 1 1 1 C8 C 13 87.712 1 C9 bmse000244 1 10 1 1 1 C7 C 13 89.195 1 C10 bmse000244 1 11 1 1 1 H19 H 1 1.886 2 H18 bmse000244 1 12 1 1 1 H20 H 1 1.886 2 H19 bmse000244 1 13 1 1 1 H18 H 1 1.886 2 H20 bmse000244 1 14 1 1 1 H23 H 1 7.645 1 H21 bmse000244 1 15 1 1 1 H21 H 1 2.368 2 H22 bmse000244 1 16 1 1 1 H22 H 1 2.368 2 H23 bmse000244 1 17 1 1 1 H24 H 1 3.798 2 H24 bmse000244 1 18 1 1 1 H25 H 1 3.798 2 H25 bmse000244 1 19 1 1 1 H26 H 1 4.464 1 H26 bmse000244 1 20 1 1 1 H28 H 1 6.285 1 H27 bmse000244 1 21 1 1 1 H27 H 1 4.017 1 H28 bmse000244 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 bmse000244 1 1 7 bmse000244 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000244 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000244 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000244 1 2 $software_4 bmse000244 1 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? bmse000244 1 2 ? bmse000244 1 3 ? bmse000244 1 4 ? bmse000244 1 5 qd bmse000244 1 6 ? bmse000244 1 7 ? bmse000244 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 volume bmse000244 1 2 1 volume bmse000244 1 3 1 volume bmse000244 1 4 1 volume bmse000244 1 5 2 volume bmse000244 1 6 2 volume bmse000244 1 7 3 volume bmse000244 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.645 s bmse000244 1 2 1 6.285 t bmse000244 1 3 1 4.464 q bmse000244 1 4 1 4.017 q bmse000244 1 5 1 3.798 ? bmse000244 1 6 1 2.368 t bmse000244 1 7 1 1.886 s bmse000244 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.645 1 1 1 H23 bmse000244 1 2 1 6.285 1 1 1 H28 bmse000244 1 3 1 4.464 1 1 1 H26 bmse000244 1 4 1 4.017 1 1 1 H27 bmse000244 1 5 1 3.798 1 1 1 H24 bmse000244 1 5 1 3.798 1 1 1 H25 bmse000244 1 6 1 2.368 1 1 1 H21 bmse000244 1 6 1 2.368 1 1 1 H22 bmse000244 1 7 1 1.886 1 1 1 H19 bmse000244 1 7 1 1.886 1 1 1 H20 bmse000244 1 7 1 1.886 1 1 1 H18 bmse000244 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000244 1 2 bmse000244 1 3 bmse000244 1 4 bmse000244 1 5 bmse000244 1 6 bmse000244 1 7 bmse000244 1 8 bmse000244 1 9 bmse000244 1 10 bmse000244 1 11 bmse000244 1 12 bmse000244 1 13 bmse000244 1 14 bmse000244 1 15 bmse000244 1 16 bmse000244 1 17 bmse000244 1 18 bmse000244 1 19 bmse000244 1 20 bmse000244 1 21 bmse000244 1 22 bmse000244 1 23 bmse000244 1 24 bmse000244 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 3.447 Height bmse000244 1 2 1.247 Height bmse000244 1 3 2.608 Height bmse000244 1 4 1.272 Height bmse000244 1 5 0.670 Height bmse000244 1 6 1.573 Height bmse000244 1 7 1.671 Height bmse000244 1 8 0.730 Height bmse000244 1 9 0.722 Height bmse000244 1 10 1.663 Height bmse000244 1 11 1.764 Height bmse000244 1 12 0.841 Height bmse000244 1 13 0.883 Height bmse000244 1 14 0.852 Height bmse000244 1 15 2.040 Height bmse000244 1 16 1.850 Height bmse000244 1 17 1.898 Height bmse000244 1 18 1.766 Height bmse000244 1 19 0.904 Height bmse000244 1 20 0.824 Height bmse000244 1 21 2.582 Height bmse000244 1 22 3.696 Height bmse000244 1 23 2.372 Height bmse000244 1 24 12.295 Height bmse000244 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.645 bmse000244 1 2 1 6.302 bmse000244 1 3 1 6.286 bmse000244 1 4 1 6.269 bmse000244 1 5 1 4.482 bmse000244 1 6 1 4.470 bmse000244 1 7 1 4.458 bmse000244 1 8 1 4.446 bmse000244 1 9 1 4.032 bmse000244 1 10 1 4.023 bmse000244 1 11 1 4.011 bmse000244 1 12 1 4.002 bmse000244 1 13 1 3.857 bmse000244 1 14 1 3.848 bmse000244 1 15 1 3.826 bmse000244 1 16 1 3.818 bmse000244 1 17 1 3.780 bmse000244 1 18 1 3.767 bmse000244 1 19 1 3.750 bmse000244 1 20 1 3.737 bmse000244 1 21 1 2.383 bmse000244 1 22 1 2.367 bmse000244 1 23 1 2.353 bmse000244 1 24 1 1.886 bmse000244 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000244 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000244 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000244 2 2 $software_4 bmse000244 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000244 2 2 bmse000244 2 3 bmse000244 2 4 bmse000244 2 5 bmse000244 2 6 bmse000244 2 7 bmse000244 2 8 bmse000244 2 9 bmse000244 2 10 bmse000244 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 169.258 s bmse000244 2 2 1 154.435 ? bmse000244 2 3 1 140.211 ? bmse000244 2 4 1 114.156 ? bmse000244 2 5 1 89.195 ? bmse000244 2 6 1 87.712 ? bmse000244 2 7 1 73.128 ? bmse000244 2 8 1 63.865 ? bmse000244 2 9 1 41.196 ? bmse000244 2 10 1 14.262 ? bmse000244 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 169.258 1 1 1 C9 bmse000244 2 2 1 154.435 1 1 1 C10 bmse000244 2 3 1 140.211 1 1 1 C3 bmse000244 2 4 1 114.156 1 1 1 C5 bmse000244 2 5 1 89.195 1 1 1 C7 bmse000244 2 6 1 87.712 1 1 1 C8 bmse000244 2 7 1 73.128 1 1 1 C6 bmse000244 2 8 1 63.865 1 1 1 C4 bmse000244 2 9 1 41.196 1 1 1 C2 bmse000244 2 10 1 14.262 1 1 1 C1 bmse000244 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000244 2 2 bmse000244 2 3 bmse000244 2 4 bmse000244 2 5 bmse000244 2 6 bmse000244 2 7 bmse000244 2 8 bmse000244 2 9 bmse000244 2 10 bmse000244 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.026 Height bmse000244 2 2 14.410 Height bmse000244 2 3 88.523 Height bmse000244 2 4 43.548 Height bmse000244 2 5 99.864 Height bmse000244 2 6 85.448 Height bmse000244 2 7 107.308 Height bmse000244 2 8 92.421 Height bmse000244 2 9 80.444 Height bmse000244 2 10 81.431 Height bmse000244 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 169.271 bmse000244 2 2 1 154.447 bmse000244 2 3 1 140.221 bmse000244 2 4 1 114.173 bmse000244 2 5 1 89.215 bmse000244 2 6 1 87.732 bmse000244 2 7 1 73.149 bmse000244 2 8 1 63.883 bmse000244 2 9 1 41.212 bmse000244 2 10 1 14.282 bmse000244 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000244 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000244 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000244 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000244 3 2 bmse000244 3 3 bmse000244 3 4 bmse000244 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.208 s bmse000244 3 2 1 89.194 ? bmse000244 3 3 1 87.713 ? bmse000244 3 4 1 73.129 ? bmse000244 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 140.208 1 1 1 C3 bmse000244 3 2 1 89.194 1 1 1 C7 bmse000244 3 3 1 87.713 1 1 1 C8 bmse000244 3 4 1 73.129 1 1 1 C6 bmse000244 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000244 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000244 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000244 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000244 4 2 bmse000244 4 3 bmse000244 4 4 bmse000244 4 5 bmse000244 4 6 bmse000244 4 7 bmse000244 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 140.211 positive s bmse000244 4 2 1 89.197 positive ? bmse000244 4 3 1 87.716 positive ? bmse000244 4 4 1 73.132 positive ? bmse000244 4 5 1 63.865 negative ? bmse000244 4 6 1 41.196 negative ? bmse000244 4 7 1 14.26 positive ? bmse000244 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 140.211 1 1 1 C3 bmse000244 4 2 1 89.197 1 1 1 C7 bmse000244 4 3 1 87.716 1 1 1 C8 bmse000244 4 4 1 73.132 1 1 1 C6 bmse000244 4 5 1 63.865 1 1 1 C4 bmse000244 4 6 1 41.196 1 1 1 C2 bmse000244 4 7 1 14.26 1 1 1 C1 bmse000244 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000244 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000244 5 2 C 13 'Full C' 16604.400166044 bmse000244 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000244 5 3 $software_3 bmse000244 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000244 5 2 ? bmse000244 5 3 ? bmse000244 5 4 ? bmse000244 5 5 ? bmse000244 5 6 ? bmse000244 5 7 ? bmse000244 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.65 bmse000244 5 1 2 140.093 bmse000244 5 2 1 4.02 bmse000244 5 2 2 89.089 bmse000244 5 3 1 6.289 bmse000244 5 3 2 87.654 bmse000244 5 4 1 4.467 bmse000244 5 4 2 73.035 bmse000244 5 5 1 3.802 bmse000244 5 5 2 63.792 bmse000244 5 6 1 2.37 bmse000244 5 6 2 40.981 bmse000244 5 7 1 1.891 bmse000244 5 7 2 14.192 bmse000244 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.65 1 1 1 H23 ? bmse000244 5 1 2 140.093 1 1 1 C3 ? bmse000244 5 2 1 4.02 1 1 1 H27 ? bmse000244 5 2 2 89.089 1 1 1 C7 ? bmse000244 5 3 1 6.289 1 1 1 H28 ? bmse000244 5 3 2 87.654 1 1 1 C8 ? bmse000244 5 4 1 4.467 1 1 1 H26 ? bmse000244 5 4 2 73.035 1 1 1 C6 'Long range coupling with peak(s) to c3' bmse000244 5 5 1 3.802 1 1 1 H24 ? bmse000244 5 5 1 3.802 1 1 1 H25 ? bmse000244 5 5 2 63.792 1 1 1 C4 'Long range coupling with peak(s) to c10' bmse000244 5 6 1 2.37 1 1 1 H21 ? bmse000244 5 6 1 2.37 1 1 1 H22 ? bmse000244 5 6 2 40.981 1 1 1 C2 ? bmse000244 5 7 1 1.891 1 1 1 H19 ? bmse000244 5 7 1 1.891 1 1 1 H20 ? bmse000244 5 7 1 1.891 1 1 1 H18 ? bmse000244 5 7 2 14.192 1 1 1 C1 ? bmse000244 5 stop_ save_